Access to Novel Graphene-Like Sheet of Hydroboron: First-Principles Investigation

作者：Wu Yang Yang; Zhao Feng Qi; Xu Si Yu; Ju Xue Hai^*

来源：Chemistry-An Asian Journal, 2015, 10(2): 362-369.

DOI：10.1002/asia.201403033

• aromaticity
• 2D sheet
• boranes
• density functional calculations
• semiconductors

We designed a cyclic borane (B6H12) molecule with a benzene-like structure, in which the six B atoms are located in the same plane. Three methods of B3LYP, MP2, and CCSD with the 6-311++G** basis were used to investigate its structure, electronic property, and stability. Next, we calculated the stability and electronic property of three hydroboron derivatives with fused rings of B10H18, B14H24, and B16H26. Finally, we investigated three types of novel two-dimensional infinite hydroboron sheets with diborane as a building block. The results of the phonon spectra ensure the dynamic stability of these predicted structures. Furthermore, the three types of hydroboron sheets are shown to have different band gap energies of less than 3.0 eV. Some investigations on the optical properties have also been performed. The predicted sheets are candidates for semiconductors, whose band gap energy can be tuned by the positions of the bridge hydrogen atoms in the sheets.

• 出版日期2015-2
• 单位西安近代化学研究所; 南京大学